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#include "utils/simError.h" |
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#include "io/DumpReader.hpp" |
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#include "primitives/Molecule.hpp" |
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< |
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| 46 |
> |
#include "utils/NumericConstant.hpp" |
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namespace oopse { |
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| 49 |
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for (int i = 0; i < nFrames; i += step_) { |
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reader.readFrame(i); |
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currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
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< |
Mat3x3d orderTensor(0.0); |
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> |
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| 116 |
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for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
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//change the positions of atoms which belong to the rigidbodies |
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} |
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+ |
Mat3x3d orderTensor(0.0); |
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for (std::vector<std::pair<StuntDouble*, StuntDouble*> >::iterator j = sdPairs_.begin(); j != sdPairs_.end(); ++j) { |
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Vector3d vec = j->first->getPos() - j->second->getPos(); |
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vec.normalize(); |
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angle += acos(dot(vec, director)) ; |
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} |
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< |
angle /= sdPairs_.size(); |
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> |
angle = angle / (sdPairs_.size() * NumericConstant::PI) * 180.0; |
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OrderParam param; |
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param.p2 = p2; |
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| 171 |
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} |
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| 173 |
< |
writeOrderParam(); |
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> |
writeP2(); |
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| 175 |
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} |
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|
| 177 |
< |
void P2OrderParameter::writeOrderParam() { |
| 177 |
> |
void P2OrderParameter::writeP2() { |
| 178 |
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| 179 |
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std::ofstream os(getOutputFileName().c_str()); |
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os << "#radial distribution function\n"; |
